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5745-54-0

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Basic Information
CAS No.: 5745-54-0
Name: ISO-OSAJIN
Article Data: 2
Molecular Structure:
Molecular Structure of 5745-54-0 (ISO-OSAJIN)
Formula: C25H24O5
Molecular Weight: 404.463
Synonyms: 2H,6H,12H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-12-one,3,4-dihydro-11-(p-hydroxyphenyl)-2,2,6,6-tetramethyl- (8CI);
Density: 1.249 g/cm3
Melting Point: 285℃
Boiling Point: 608 °C at 760 mmHg
Flash Point: 210.7 °C
PSA: 68.90000
LogP: 5.45340
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Specification

The 2H,6H,12H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-12-one,3,4-dihydro-11-(4-hydroxyphenyl)-2,2,6,6-tetramethyl- (9Cl), with the CAS registry number 5745-54-0, is also known as 3,4-Dihydro-11-(4-hydroxyphenyl)-2,2,6,6-tetramethyl-2H,6H,12H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-12-one. This chemical's molecular formula is C25H24O5 and molecular weight is 404.46. What's more, its systematic name is 11-(4-hydroxyphenyl)-2,2,6,6-tetramethyl-3,4-dihydro-2H,6H,12H-dipyrano[2,3-f:2',3'-h]chromen-12-one.

Physical properties of 2H,6H,12H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-12-one,3,4-dihydro-11-(4-hydroxyphenyl)-2,2,6,6-tetramethyl- (9Cl) are: (1)ACD/LogP: 6.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.36; (4)ACD/LogD (pH 7.4): 6.36; (5)ACD/BCF (pH 5.5): 40340.12; (6)ACD/BCF (pH 7.4): 40084.4; (7)ACD/KOC (pH 5.5): 68922.31; (8)ACD/KOC (pH 7.4): 68485.4; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 111.89 cm3; (15)Molar Volume: 323.5 cm3; (16)Polarizability: 44.35×10-24cm3; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.249 g/cm3; (19)Flash Point: 210.7 °C; (20)Enthalpy of Vaporization: 93.66 kJ/mol; (21)Boiling Point: 608 °C at 760 mmHg; (22)Vapour Pressure: 2.25E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2/C(c1ccc(O)cc1)=C\Oc5c2c3OC(CCc3c4OC(/C=C\c45)(C)C)(C)C
(2)Std. InChI: InChI=1S/C25H24O5/c1-24(2)11-9-16-21(29-24)17-10-12-25(3,4)30-23(17)19-20(27)18(13-28-22(16)19)14-5-7-15(26)8-6-14/h5-9,11,13,26H,10,12H2,1-4H3
(3)Std. InChIKey: FMCWKGDGAHVFMC-UHFFFAOYSA-N